3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid

C17H20N2O4S2 — CID 120526334

IUPAC3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESCOCc1nc(C)c(C(=O)Nc2cccc(CSCCC(=O)O)c2)s1
InChIInChI=1S/C17H20N2O4S2/c1-11-16(25-14(18-11)9-23-2)17(22)19-13-5-3-4-12(8-13)10-24-7-6-15(20)21/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyGMLSYDULAJXWNJ-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.56
Rot. Bonds9

About 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 120526334) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID120526334
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESCOCc1nc(C)c(C(=O)Nc2cccc(CSCCC(=O)O)c2)s1
InChIInChI=1S/C17H20N2O4S2/c1-11-16(25-14(18-11)9-23-2)17(22)19-13-5-3-4-12(8-13)10-24-7-6-15(20)21/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyGMLSYDULAJXWNJ-UHFFFAOYSA-N
XLogP3.56
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methoxymethyl)-N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 110374885
3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119240995
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241227
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
2-benzyl-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 39886571
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
2-(methoxymethyl)-4-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 110374872
2-(methoxymethyl)-4-methyl-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 110374817
3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241310
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
2-ethyl-4-methyl-N-[3-(phenylcarbamoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 49321700

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid (CID 120526334) is 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid is COCc1nc(C)c(C(=O)Nc2cccc(CSCCC(=O)O)c2)s1.
What is the InChIKey of 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is GMLSYDULAJXWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-11-16(25-14(18-11)9-23-2)17(22)19-13-5-3-4-12(8-13)10-24-7-6-15(20)21/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 380.49 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 120526334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).